[Wien] a couple questions about minimization

[Jorissen Kevin]

2./  Because of periodic boundary conditions, 0.999 equals - 0.001.  Such a tiny movement is nothing to be afraid of :-).  No need to touch your lattice.
 
 
 
Kevin Jorissen
 
EMAT - Electron Microscopy for Materials Science   (http://webhost.ua.ac.be/emat/)
Dept. of Physics
 
UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium
 
tel  +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen at ua.ac.be
 

________________________________

Van: wien-admin at zeus.theochem.tuwien.ac.at namens Shu Miao
Verzonden: do 9-12-2004 20:35
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] a couple questions about minimization



Dear users,
I'm running a complex parallel calculation to minimize the
internal parameters of an H cell. I have two troubles:
1. After the scf of each changed structure was done, mini shows the
following message:
>>  (mini) PORT stopped -> exit
 :WARNING, CURVATURE CONDITION FAILED
 :WARNING, S.Y WAS  -1.9945581246343171E-004
 :WARNING, MIMIMIZATION MAY BE IN TROUBLE

Nobody in my group can tell too much about it, though they know it's a bad
thing. Can anyone kindly explain it to me what's it and how to deal with?

2. In the final structure, the atom initially sits at (0,0,0) is moved to
(0,0,0.999). Does this mean I need rebuild the cell with decreased C
parameter while keeping all the refined inter-atom distances same?

Many thanks

Shu Miao

_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: application/ms-tnef
Size: 5301 bytes
Desc: not available
Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20041209/0c78cc59/attachment.bin